1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 711446
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H17N5O/c21-15(19-6-5-11-7-16-8-14(11)19)12-3-1-2-4-13(12)20-10-17-9-18-20/h1-4,9-11,14,16H,5-8H2/t11-,14+/m0/s1
• InChIKey: PBMPHECOZVSROX-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: (3aS,6aS)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9739897
• LogD (pH = 7.4): -2.588167
• Log P: 0.26012623
• Molar Refractivity: 80.4414 cm^3
• Polarizability: 30.477774 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -1.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2